==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-AUG-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 10-MAY-11 3RXD . COMPND 2 MOLECULE: CATIONIC TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR J.YAMANE,M.YAO,Y.ZHOU,I.TANAKA . 223 1 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9272.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 135 60.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 67 30.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 1.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 15 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 15 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 2 2 2 5 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 19 A I 0 0 2 0, 0.0 2,-0.5 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 122.4 -8.0 -8.4 14.5 2 20 A V B +A 171 0A 10 169,-2.9 169,-1.9 1,-0.2 123,-0.1 -0.874 360.0 4.3 -99.7 130.8 -10.3 -9.3 17.5 3 21 A G S S+ 0 0 47 121,-0.5 -1,-0.2 -2,-0.5 169,-0.1 0.736 102.4 122.3 71.9 25.0 -12.0 -6.4 19.3 4 22 A G - 0 0 35 -3,-0.4 2,-0.3 167,-0.1 134,-0.2 -0.020 57.0-109.2 -97.1-158.3 -10.8 -3.7 16.9 5 23 A Y E -B 137 0B 96 132,-2.6 132,-3.0 -3,-0.1 2,-0.5 -0.934 34.4 -91.5-135.6 157.0 -12.4 -1.2 14.6 6 24 A T E -B 136 0B 74 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.608 36.7-150.4 -67.6 120.5 -12.9 -0.7 10.9 7 25 A a - 0 0 18 128,-2.1 -1,-0.2 -2,-0.5 129,-0.1 0.901 35.1-111.8 -60.8 -44.1 -9.9 1.4 9.9 8 26 A G > - 0 0 25 127,-0.5 3,-1.8 -3,-0.1 4,-0.3 -0.036 47.7 -58.4 107.6 138.3 -11.5 3.2 6.9 9 27 A A T 3 S- 0 0 54 1,-0.3 44,-0.1 2,-0.1 43,-0.1 -0.255 117.6 -11.1 -57.7 124.9 -10.6 2.7 3.3 10 28 A N T 3 S+ 0 0 26 42,-0.4 -1,-0.3 2,-0.1 43,-0.1 0.667 91.8 126.3 61.5 23.7 -6.9 3.4 2.6 11 29 A T S < S+ 0 0 84 -3,-1.8 -2,-0.1 1,-0.2 -1,-0.1 0.523 74.0 50.6 -83.6 -8.6 -6.3 5.0 6.0 12 30 A V S > S+ 0 0 8 -4,-0.3 3,-1.9 87,-0.1 -1,-0.2 -0.728 74.0 176.3-125.4 75.9 -3.3 2.6 6.5 13 31 A P T 3 S+ 0 0 31 0, 0.0 88,-1.3 0, 0.0 38,-0.3 0.602 72.8 54.9 -70.6 -13.0 -1.5 3.2 3.2 14 32 A Y T 3 S+ 0 0 19 86,-0.2 15,-2.4 88,-0.1 2,-0.4 0.478 81.7 109.3 -92.0 -8.7 1.5 1.0 4.0 15 33 A Q E < -J 28 0C 5 -3,-1.9 37,-0.4 13,-0.2 36,-0.4 -0.582 49.7-173.2 -73.5 126.4 -0.7 -2.1 4.7 16 34 A V E -J 27 0C 0 11,-2.4 11,-1.2 -2,-0.4 2,-0.5 -0.846 19.9-139.0-116.6 156.0 -0.4 -4.8 2.1 17 35 A S E -JK 26 49C 0 32,-2.3 32,-2.8 -2,-0.3 2,-0.5 -0.969 14.6-144.5-108.5 129.0 -2.2 -8.0 1.5 18 36 A L E -JK 25 48C 0 7,-2.9 6,-2.4 -2,-0.5 7,-0.9 -0.855 23.9-168.8 -92.3 125.1 -0.1 -11.0 0.3 19 37 A N E +JK 23 47C 21 28,-2.8 28,-2.6 -2,-0.5 4,-0.2 -0.965 30.7 166.8-126.4 128.8 -2.2 -13.1 -2.1 20 38 A S S S- 0 0 30 2,-2.1 3,-0.1 -2,-0.4 26,-0.1 -0.323 97.7 -45.5-127.1 47.8 -1.6 -16.6 -3.6 21 39 A G S S+ 0 0 70 26,-0.1 2,-0.3 1,-0.0 -2,-0.1 0.143 140.8 26.7 102.6 -13.5 -5.1 -17.0 -5.0 22 40 A Y S S- 0 0 131 -4,-0.0 -2,-2.1 0, 0.0 2,-0.3 -0.943 102.6 -80.2-168.8 154.8 -6.4 -15.7 -1.7 23 41 A H E +J 19 0C 36 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.558 51.8 158.3 -65.1 128.8 -5.3 -13.4 1.1 24 42 A F E + 0 0 32 -6,-2.4 2,-0.3 1,-0.4 151,-0.2 0.525 57.7 4.4-128.0 -12.7 -2.9 -15.3 3.4 25 43 A b E -J 18 0C 6 -7,-0.9 -7,-2.9 151,-0.1 -1,-0.4 -0.983 61.8-118.8-165.8 157.5 -0.8 -12.7 5.3 26 44 A G E +J 17 0C 1 151,-3.4 12,-0.4 -2,-0.3 2,-0.3 -0.428 28.6 178.3 -91.4 174.2 -0.2 -9.0 5.8 27 45 A G E -J 16 0C 0 -11,-1.2 -11,-2.4 -2,-0.1 2,-0.4 -0.960 24.1-118.6-163.4 172.8 2.9 -7.0 5.1 28 46 A S E -JL 15 36C 0 8,-2.6 8,-2.8 -2,-0.3 2,-0.5 -0.990 19.0-132.7-126.5 128.3 4.3 -3.5 5.2 29 47 A L E + L 0 35C 1 -15,-2.4 74,-2.4 -2,-0.4 6,-0.2 -0.675 27.6 172.4 -76.3 121.3 5.5 -1.4 2.3 30 48 A I E - 0 0 20 4,-2.4 2,-0.3 -2,-0.5 5,-0.2 0.580 67.0 -8.0-111.9 -16.3 8.8 0.1 3.3 31 49 A N E > S- L 0 34C 50 3,-1.3 3,-0.8 70,-0.1 -1,-0.3 -0.934 89.6 -77.6-157.8-175.4 9.8 1.6 -0.1 32 50 A S T 3 S+ 0 0 38 -2,-0.3 62,-3.2 1,-0.2 60,-0.1 0.729 128.4 27.6 -59.7 -21.5 8.4 1.5 -3.7 33 51 A Q T 3 S+ 0 0 76 60,-0.2 57,-2.9 1,-0.1 2,-0.4 0.426 110.3 70.8-119.3 -0.9 9.9 -2.0 -4.4 34 52 A W E < -LM 31 89C 2 -3,-0.8 -4,-2.4 55,-0.2 -3,-1.3 -0.970 47.2-170.8-134.3 138.9 10.0 -3.8 -1.0 35 53 A V E -LM 29 88C 0 53,-2.7 53,-2.8 -2,-0.4 2,-0.4 -0.945 13.7-147.4-121.8 139.8 7.7 -5.3 1.5 36 54 A V E +LM 28 87C 0 -8,-2.8 -8,-2.6 -2,-0.4 2,-0.2 -0.927 32.7 148.3-105.3 133.9 8.4 -6.5 5.1 37 55 A S E - M 0 86C 0 49,-2.7 49,-2.1 -2,-0.4 2,-0.3 -0.731 49.6 -67.1-143.0-168.6 6.4 -9.5 6.4 38 56 A A > - 0 0 0 -12,-0.4 3,-1.6 47,-0.3 47,-0.3 -0.705 32.6-132.7 -89.7 142.4 6.8 -12.5 8.7 39 57 A A G > S+ 0 0 2 -2,-0.3 3,-2.1 1,-0.3 -1,-0.1 0.842 108.4 64.2 -60.5 -32.0 9.1 -15.4 7.7 40 58 A H G 3 S+ 0 0 62 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.617 93.0 64.2 -70.1 -9.2 6.3 -17.8 8.7 41 59 A b G < S+ 0 0 4 -3,-1.6 -1,-0.3 -15,-0.0 -2,-0.2 0.383 77.0 130.8 -86.0 0.8 4.4 -16.2 5.8 42 60 A Y < + 0 0 137 -3,-2.1 2,-0.3 -4,-0.1 -3,-0.0 -0.320 21.9 130.7 -60.3 132.6 7.0 -17.5 3.3 43 61 A K - 0 0 55 -2,-0.0 3,-0.3 3,-0.0 2,-0.1 -0.930 52.7 -99.9-163.2 168.3 5.6 -19.3 0.2 44 62 A S S S+ 0 0 98 -2,-0.3 25,-0.0 1,-0.2 0, 0.0 -0.437 94.1 40.7 -85.9 165.1 6.1 -19.2 -3.5 45 63 A G S S+ 0 0 68 1,-0.2 2,-0.4 -2,-0.1 -1,-0.2 0.872 73.9 171.2 69.2 42.4 3.8 -17.5 -6.0 46 64 A I - 0 0 9 -3,-0.3 21,-2.5 21,-0.1 2,-0.5 -0.699 19.4-166.4 -88.5 130.9 3.1 -14.3 -4.0 47 65 A Q E -KN 19 66C 51 -28,-2.6 -28,-2.8 -2,-0.4 2,-0.5 -0.980 17.6-139.7-109.3 128.3 1.3 -11.4 -5.5 48 66 A V E -KN 18 65C 0 17,-3.0 17,-2.8 -2,-0.5 2,-0.6 -0.765 13.4-159.0 -87.9 128.5 1.5 -8.2 -3.4 49 67 A R E -KN 17 64C 49 -32,-2.8 -32,-2.3 -2,-0.5 3,-0.3 -0.944 13.2-178.5-114.2 112.9 -1.7 -6.2 -3.2 50 68 A L E + N 0 63C 2 13,-3.0 13,-1.8 -2,-0.6 -34,-0.1 -0.664 60.3 32.5-104.4 161.4 -1.4 -2.5 -2.3 51 69 A G S S+ 0 0 5 -36,-0.4 10,-0.3 -38,-0.3 2,-0.3 0.708 84.4 156.0 67.6 22.6 -4.1 0.1 -1.9 52 70 A E + 0 0 10 -37,-0.4 -42,-0.4 -3,-0.3 -1,-0.2 -0.572 22.5 148.7 -85.2 140.2 -6.6 -2.5 -0.5 53 71 A D S S+ 0 0 14 1,-0.4 2,-0.8 4,-0.3 -1,-0.2 0.328 81.7 30.9-117.7 -81.4 -9.6 -2.0 1.7 54 72 A N S > S- 0 0 27 80,-0.2 3,-1.1 1,-0.2 -1,-0.4 -0.653 72.8-162.5 -75.0 111.7 -12.1 -4.7 0.7 55 73 A I T 3 S+ 0 0 29 78,-2.5 -1,-0.2 -2,-0.8 79,-0.1 0.590 86.2 54.2 -75.5 -8.5 -9.9 -7.5 -0.4 56 74 A N T 3 S+ 0 0 125 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.458 106.0 57.1 -99.4 -3.4 -12.8 -9.2 -2.2 57 75 A V S < S- 0 0 75 -3,-1.1 2,-0.9 76,-0.1 -4,-0.3 -0.992 77.7-129.4-133.1 133.5 -13.8 -6.2 -4.4 58 76 A V + 0 0 114 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.739 33.4 172.8 -79.4 108.0 -11.8 -4.1 -6.8 59 77 A E - 0 0 99 -2,-0.9 -1,-0.2 -5,-0.2 -4,-0.0 0.551 50.8-100.0-101.2 -12.4 -12.6 -0.6 -5.5 60 78 A G S S+ 0 0 62 -9,-0.0 -2,-0.1 0, 0.0 -8,-0.1 0.321 104.2 76.8 117.7 -6.8 -10.2 1.5 -7.7 61 79 A N + 0 0 69 -10,-0.3 2,-0.1 38,-0.0 -9,-0.1 0.346 68.1 118.4-111.5 6.0 -7.1 2.2 -5.6 62 80 A E - 0 0 30 -13,-0.0 2,-0.4 2,-0.0 -11,-0.2 -0.354 42.3-166.3 -75.7 149.6 -5.4 -1.1 -5.8 63 81 A Q E -N 50 0C 38 -13,-1.8 -13,-3.0 -2,-0.1 2,-0.6 -0.985 8.2-161.5-127.5 124.9 -2.0 -2.0 -7.3 64 82 A F E +N 49 0C 77 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.940 18.0 169.5-106.4 117.3 -1.4 -5.8 -7.9 65 83 A I E -N 48 0C 12 -17,-2.8 -17,-3.0 -2,-0.6 2,-0.1 -0.989 28.5-129.9-136.3 123.2 2.3 -6.5 -8.3 66 84 A S E -N 47 0C 53 -2,-0.4 25,-3.0 -19,-0.3 26,-0.3 -0.359 28.5-111.0 -68.9 147.8 3.9 -10.0 -8.3 67 85 A A E -O 90 0C 20 -21,-2.5 23,-0.3 23,-0.2 3,-0.1 -0.627 21.1-166.5 -77.4 137.0 7.0 -10.7 -6.1 68 86 A S E S- 0 0 58 21,-2.6 2,-0.3 1,-0.3 22,-0.2 0.705 73.5 -3.0 -91.1 -28.2 10.3 -11.2 -8.0 69 87 A K E -O 89 0C 83 20,-1.1 20,-2.7 2,-0.0 2,-0.4 -0.983 56.0-149.1-160.3 153.6 12.0 -12.6 -4.9 70 88 A S E -O 88 0C 41 -2,-0.3 2,-0.4 18,-0.2 18,-0.2 -0.972 9.2-163.1-123.1 141.3 11.5 -13.4 -1.2 71 89 A I E -O 87 0C 35 16,-3.1 16,-2.7 -2,-0.4 2,-0.2 -0.912 5.6-161.1-128.3 102.9 14.3 -13.3 1.4 72 90 A V E -O 86 0C 46 -2,-0.4 14,-0.2 14,-0.2 12,-0.1 -0.582 41.1 -90.3 -77.1 143.0 13.7 -15.0 4.7 73 91 A H > - 0 0 24 12,-2.2 3,-1.9 10,-0.3 -1,-0.1 -0.288 33.4-127.2 -55.8 136.2 15.9 -13.9 7.5 74 92 A P T 3 S+ 0 0 103 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.772 107.8 44.9 -59.4 -26.4 19.0 -16.2 7.6 75 93 A S T 3 S+ 0 0 72 8,-0.1 2,-0.2 2,-0.1 -2,-0.1 0.218 79.0 138.1-103.1 12.1 18.5 -17.0 11.3 76 94 A Y < - 0 0 53 -3,-1.9 2,-0.5 9,-0.1 7,-0.2 -0.417 35.2-164.1 -61.4 126.2 14.8 -17.7 11.2 77 95 A N > - 0 0 67 5,-2.1 4,-1.9 -2,-0.2 5,-0.4 -0.972 7.6-161.3-112.5 114.6 13.8 -20.7 13.3 78 96 A S T 4 S+ 0 0 79 -2,-0.5 -1,-0.1 1,-0.2 -2,-0.0 0.690 87.9 54.6 -71.2 -19.1 10.3 -21.9 12.4 79 97 A N T 4 S+ 0 0 149 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.935 123.5 23.0 -77.4 -48.7 10.0 -23.9 15.6 80 98 A T T 4 S- 0 0 74 2,-0.1 -2,-0.2 76,-0.0 77,-0.1 0.592 97.0-133.3 -90.7 -14.4 10.7 -21.1 18.1 81 99 A L >< + 0 0 32 -4,-1.9 3,-0.8 1,-0.2 2,-0.2 0.630 47.8 160.0 60.5 20.1 9.7 -18.3 15.6 82 100 A N T 3 + 0 0 38 -5,-0.4 -5,-2.1 1,-0.2 -1,-0.2 -0.505 66.4 16.6 -67.6 137.1 12.9 -16.4 16.5 83 101 A N T 3 S+ 0 0 18 -7,-0.2 2,-2.1 1,-0.2 -10,-0.3 0.903 79.4 179.7 63.4 46.6 13.8 -13.9 13.8 84 102 A D < + 0 0 1 -3,-0.8 2,-0.3 75,-0.2 123,-0.2 -0.498 35.6 114.3 -81.4 75.2 10.3 -14.1 12.2 85 103 A I + 0 0 0 -2,-2.1 -12,-2.2 -47,-0.3 2,-0.3 -0.995 36.3 177.0-147.4 145.2 11.0 -11.6 9.4 86 104 A M E -MO 37 72C 0 -49,-2.1 -49,-2.7 -2,-0.3 2,-0.4 -0.992 19.2-139.5-149.6 144.4 11.1 -11.7 5.6 87 105 A L E -MO 36 71C 0 -16,-2.7 -16,-3.1 -2,-0.3 2,-0.4 -0.876 13.3-164.3-106.3 141.3 11.6 -9.3 2.8 88 106 A I E -MO 35 70C 0 -53,-2.8 -53,-2.7 -2,-0.4 2,-0.4 -0.993 7.2-151.7-126.3 123.9 9.6 -9.4 -0.5 89 107 A K E -MO 34 69C 43 -20,-2.7 -21,-2.6 -2,-0.4 -20,-1.1 -0.825 15.8-130.5 -96.7 135.9 10.8 -7.5 -3.6 90 108 A L E - 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